Mrv0541 02241201442D          

 26 25  0  0  1  0            999 V2000
   22.4141   -6.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7390   -7.3229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.0638   -6.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0892   -7.3229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3887   -7.3229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2821   -7.8928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2568   -7.9225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4215   -8.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360   -7.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8505   -8.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5649   -7.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2794   -8.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9939   -7.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7084   -8.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4229   -8.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1373   -7.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8518   -8.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5663   -7.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2807   -8.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9953   -7.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7097   -8.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4242   -7.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1387   -8.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8532   -7.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5676   -8.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5676   -9.1303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  2  6  1  6  0  0  0
  2  7  1  1  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
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 17 16  1  0  0  0  0
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 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
  6 25  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011536

> <DATABASE_NAME>
bmdb

> <SMILES>
[H]C(CO)(CO)OC(=O)CCCCCCCCC\C=C/CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-20(18-22)19-23/h7-8,20,22-23H,2-6,9-19H2,1H3/b8-7-

> <INCHI_KEY>
OTDARJOVCLILGQ-FPLPWBNLSA-N

> <FORMULA>
C21H40O4

> <MOLECULAR_WEIGHT>
356.5399

> <EXACT_MASS>
356.292659768

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
44.86940187707936

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-dihydroxypropan-2-yl (11Z)-octadec-11-enoate

> <ALOGPS_LOGP>
6.23

> <JCHEM_LOGP>
5.609255553000001

> <ALOGPS_LOGS>
-5.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.979619369539545

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.278372843553583

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9827691981262365

> <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999

> <JCHEM_REFRACTIVITY>
104.42609999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.69e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-dihydroxypropan-2-yl (11Z)-octadec-11-enoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011536

> <GENERIC_NAME>
MG(0:0/18:1(11Z)/0:0)

$$$$